src/programs/mdrun/tests/swapcoords.cpp

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  35
  36 /*! \internal \file
  37  * \brief
  38  * Tests utilities for "Computational Electrophysiology" setups.
  39  *
  40  * \author Carsten Kutzner <ckutzne@gwdg.de>
  41  * \ingroup module_mdrun_integration_tests
  42  */
  43 #include "gmxpre.h"
  44
  45 #include "moduletest.h"
  46
  47 namespace gmx
  48 {
  49 namespace test
  50 {
  51
  52 class SwapTestFixture : public MdrunTestFixture
  53 {
  54     protected:
  55         SwapTestFixture();
  56         ~SwapTestFixture();
  57 };
  58
  59
  60 SwapTestFixture::SwapTestFixture()
  61 {
  62 }
  63
  64 SwapTestFixture::~SwapTestFixture()
  65 {
  66 }
  67
  68
  69
  70 //! Test fixture for mdrun with "Computational Electrophysiology" settings,
  71 // i.e. double membrane sandwich with ion/water exchange protocol
  72 typedef gmx::test::SwapTestFixture CompelTest;
  73
  74 /* This test ensures that the compel protocol can be run, that all of
  75  * the swapcoords parameters from the .mdp file are understood, and that
  76  * the swap state variables can be written to and read from checkpoint. */
  77 TEST_F(CompelTest, SwapCanRun)
  78 {
  79     std::string name = "OctaneSandwich";
  80     runner_.useTopGroAndNdxFromDatabase(name.c_str());
  81     runner_.mdpInputFileName_ = fileManager_.getInputFilePath((name + ".mdp").c_str());
  82
  83     EXPECT_EQ(0, runner_.callGrompp());
  84
  85     runner_.cptFileName_       = fileManager_.getTemporaryFilePath(".cpt");
  86     runner_.groOutputFileName_ = fileManager_.getTemporaryFilePath(".gro");
  87     runner_.swapFileName_      = fileManager_.getTemporaryFilePath("swap.xvg");
  88
  89     ::gmx::test::CommandLine swapCaller;
  90     swapCaller.addOption("-c", runner_.groOutputFileName_);
  91     swapCaller.addOption("-swap", runner_.swapFileName_);
  92
  93     // Do an initial mdrun that writes a checkpoint file
  94     ::gmx::test::CommandLine firstCaller(swapCaller);
  95     firstCaller.addOption("-cpo", runner_.cptFileName_);
  96     ASSERT_EQ(0, runner_.callMdrun(firstCaller));
  97     // Continue mdrun from that checkpoint file
  98     ::gmx::test::CommandLine secondCaller(swapCaller);
  99     secondCaller.addOption("-cpi", runner_.cptFileName_);
 100     runner_.nsteps_ = 2;
 101     ASSERT_EQ(0, runner_.callMdrun(secondCaller));
 102 }
 103
 104
 105
 106 /*! \todo Add other tests for the compel module, e.g.
 107  *
 108  *  - a test that checks that actually ion/water swaps have been done, by
 109  *    calling gmxcheck on the swap output file and a reference file
 110  */
 111
 112
 113 } // namespace test
 114 } // namespace gmx